Gaussian 09 GINC-KIMIK2156 CBGUSER 000010151 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.15749999999986 0 1 AuxInfo=1/0/N:18,20,17,19,15,14,9,16,13,8,7,6,12,10,11,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s9;s4s7s8;s1s6;s2s7;s12;s13s14;s5s8;s9;s14;s16;s17s19;s15;s17;s18;s18;s18;s19;s20;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24022.inp" -scrdir="/scratch/" chk=000010151.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 12 13 14 14 15 16 17 17 18 18 18 19 19 20 12 28 13 29 10 11 16 30 7 10 12 11 13 9 11 16 10 17 14 15 15 18 21 19 20 22 23 24 25 20 26 27 1.365 0.9685 1.3636 0.9723 1.2245 1.2242 1.3635 0.9687 1.3965 1.4772 1.4 1.4772 1.4 1.3964 1.4771 1.4 1.4772 1.4001 1.3952 1.3951 1.3934 1.494 1.0876 1.3952 1.3951 1.0866 1.0954 1.0951 1.0951 1.3935 1.0868 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 13 16 7 7 10 6 6 11 9 9 11 8 8 10 3 3 6 4 4 7 1 1 6 2 2 7 12 12 15 13 13 14 5 5 8 9 9 20 14 14 14 23 23 24 16 16 20 17 17 19 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 28 29 30 10 12 12 11 13 13 11 16 16 10 17 17 6 9 9 7 8 8 6 14 14 7 15 15 15 18 18 14 21 21 8 19 19 20 22 22 23 24 25 24 25 25 20 26 26 19 27 27 111.0885 109.715 110.8361 120.4803 119.9096 119.6101 120.4748 119.918 119.6072 120.4821 119.9143 119.6036 120.4805 119.9177 119.6018 121.8524 119.1076 119.04 120.4839 120.4737 119.0424 122.0836 117.9335 119.9827 123.0217 116.9923 119.9859 120.1037 120.9209 118.9754 120.0999 120.0073 119.8927 123.0058 117.0122 119.982 119.9803 121.4324 118.5873 112.0158 110.3397 110.3345 107.4136 107.4366 109.1892 120.1014 120.4153 119.4833 120.1044 119.9401 119.9555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 28 28 29 29 30 30 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 11 11 16 16 9 9 16 16 9 9 11 11 8 8 17 17 8 8 10 10 1 1 6 6 2 2 7 7 12 12 18 18 12 12 12 15 15 15 5 5 8 8 9 9 22 22 16 16 26 26 1 1 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 12 12 13 13 16 16 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 14 7 15 8 19 11 13 11 13 3 9 3 9 1 14 1 14 4 8 4 8 2 15 2 15 10 17 10 17 4 7 4 7 5 19 5 19 3 6 3 6 20 22 20 22 15 18 15 18 14 21 14 21 13 21 13 21 23 24 25 23 24 25 20 26 20 26 19 27 19 27 17 27 17 27 0.1662 -179.7277 179.9979 -0.0013 -0.0201 179.9398 -0.0447 179.9962 179.9544 -0.0047 -179.9722 0.0352 0.0287 -179.9639 -179.8919 -0.0001 0.1072 179.999 179.9464 0.0352 -0.0944 179.9944 -179.9944 0.0048 0.0462 -179.9547 0.0074 -179.9818 179.9892 0.0 -179.9273 -0.0161 0.0908 -179.998 179.9492 -0.0096 -0.0689 179.9724 179.9911 -0.0161 -0.0197 179.9731 0.0096 -179.9987 -179.9797 0.0121 179.901 -0.0781 0.0048 -179.9743 179.9991 -0.0109 -0.0001 179.9898 -0.0047 -179.9947 179.9748 -0.0151 -179.8522 -60.2376 60.5078 0.1685 119.783 -119.4716 -179.9515 0.0361 0.0097 179.9973 -0.0095 179.9972 179.9985 0.0052 -0.0001 179.9931 -179.9879 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8787 LenP2D= 29230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.15D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.01102 0.01339 0.01515 0.01604 0.01655 0.01771 0.01822 0.01874 0.01934 0.02119 0.02120 0.02123 0.02128 0.02131 0.02138 0.02158 0.02159 0.02161 0.02166 0.02166 0.02173 0.02569 0.07138 0.07203 0.09948 0.11304 0.13081 0.15165 0.15919 0.16000 0.16000 0.16002 0.16013 0.16074 0.16458 0.17096 0.20720 0.22066 0.22288 0.23063 0.23611 0.24245 0.24966 0.25000 0.25001 0.25099 0.25166 0.25786 0.26861 0.29587 0.32132 0.32547 0.33227 0.33957 0.34211 0.34236 0.34466 0.35175 0.35196 0.35232 0.35333 0.37205 0.38004 0.39516 0.41353 0.42811 0.43380 0.43840 0.45294 0.45778 0.46206 0.46541 0.46792 0.46983 0.48221 0.51746 0.53018 0.53734 0.55471 0.63680 0.77923 0.92941 0.96489 RFO step: Lambda=-3.60980971D-07. 1 2 0.00067338 0.00000036 0.00000017 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.58874 1.99141 2.62950 1.87523 2.46504 2.45702 2.58796 1.97719 2.72888 2.77337 2.70588 2.78741 2.68475 2.70147 2.78503 2.71829 2.78400 2.66659 2.71126 2.70016 2.64259 2.84974 2.07655 2.68820 2.67696 2.06597 2.08331 2.08851 2.08856 2.65733 2.06698 2.06920 1.85398 1.92784 1.85381 2.11811 2.11069 2.05439 2.08237 2.05226 2.14855 2.12902 2.07404 2.08013 2.08117 2.10827 2.09374 2.09822 2.10190 2.08306 2.13523 2.07532 2.07264 2.12722 2.05002 2.10594 2.09469 2.08691 2.10159 2.05275 2.08474 2.14570 2.14315 2.07143 2.06860 2.12236 2.06985 2.09097 2.08767 2.07171 2.12380 1.94872 1.93084 1.93081 1.90183 1.90169 1.84687 2.09624 2.06115 2.12579 2.10917 2.09044 2.08357 0.00041 -3.14105 3.14156 -0.00001 0.00000 -3.14158 -0.00021 3.14139 3.14149 -0.00009 3.14142 0.00069 -0.00027 -3.14101 -3.14136 0.00009 0.00034 -3.14140 -3.14129 -0.00034 0.00028 3.14123 -3.14156 0.00001 0.00005 -3.14157 0.00003 3.14153 -3.14153 -0.00002 3.14141 0.00044 -0.00022 -3.14119 -3.14159 0.00000 0.00004 -3.14156 -3.14132 -0.00059 0.00036 3.14109 0.00003 -3.14156 3.14153 -0.00005 3.14145 -0.00002 -0.00001 -3.14148 -3.14154 -0.00001 0.00007 -3.14159 -0.00007 3.14159 3.14139 -0.00014 -3.14006 -1.01877 1.02204 0.00167 2.12295 -2.11942 -3.14158 0.00000 0.00002 -3.14158 -0.00001 3.14159 3.14158 -0.00001 -0.00002 3.14157 3.14159 -0.00001 -0.00008 0.00009 0.00000 -0.00002 0.00012 -0.00001 -0.00001 -0.00015 -0.00002 -0.00002 -0.00006 -0.00012 -0.00011 -0.00007 -0.00008 -0.00015 -0.00001 0.00002 -0.00001 -0.00010 -0.00001 -0.00003 -0.00002 -0.00006 -0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00009 -0.00003 -0.00007 0.00000 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00008 -0.00001 -0.00007 -0.00005 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00008 0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00010 0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00010 -0.00005 -0.00012 -0.00002 0.00004 -0.00012 0.00010 -0.00003 -0.00009 -0.00020 -0.00017 -0.00019 -0.00005 -0.00014 -0.00018 -0.00004 -0.00004 -0.00011 -0.00009 0.00000 -0.00006 -0.00008 -0.00009 -0.00008 -0.00002 -0.00006 -0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00001 -0.00004 -0.00001 -0.00007 -0.00004 0.00011 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00007 -0.00003 0.00011 -0.00006 -0.00004 0.00010 -0.00011 -0.00002 0.00012 -0.00004 0.00003 0.00002 0.00003 -0.00007 0.00004 0.00005 -0.00001 -0.00004 -0.00010 0.00002 0.00008 -0.00006 0.00007 -0.00001 0.00001 0.00006 -0.00007 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00010 0.00003 0.00000 -0.00003 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-0.00124 0.00082 -0.00109 -0.00023 -0.00014 -0.00038 -0.00029 -0.00040 0.00098 -0.00050 0.00088 -0.00007 -0.00008 0.00003 0.00002 0.00024 0.00014 0.00008 -0.00002 -0.00004 0.00003 -0.00008 -0.00001 0.00002 -0.00005 0.00012 0.00005 -0.00010 0.00008 -0.00029 -0.00020 -0.00002 -0.00039 0.00013 0.00009 0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00008 0.00003 2.58872 1.99162 2.62956 1.87524 2.46528 2.45714 2.58797 1.97707 2.72891 2.77323 2.70580 2.78707 2.68457 2.70140 2.78485 2.71813 2.78397 2.66664 2.71133 2.69997 2.64258 2.84965 2.07651 2.68813 2.67684 2.06595 2.08317 2.08850 2.08855 2.65729 2.06695 2.06917 1.85387 1.92774 1.85343 2.11814 2.11056 2.05449 2.08240 2.05225 2.14854 2.12926 2.07389 2.08004 2.08098 2.10835 2.09386 2.09814 2.10198 2.08306 2.13525 2.07540 2.07253 2.12721 2.04991 2.10607 2.09437 2.08709 2.10172 2.05263 2.08463 2.14592 2.14313 2.07132 2.06873 2.12214 2.06993 2.09111 2.08768 2.07148 2.12402 1.94881 1.93075 1.93072 1.90196 1.90184 1.84665 2.09624 2.06093 2.12601 2.10910 2.09047 2.08362 -0.00013 3.14144 -3.14159 -0.00002 -0.00043 3.14109 -0.00012 3.14156 3.14148 -0.00003 -3.14153 -0.00045 0.00006 3.14114 3.14154 -0.00003 -0.00005 3.14157 3.14098 0.00073 -0.00070 -3.14095 -3.14156 0.00005 0.00012 -3.14146 0.00024 -3.14135 -3.14147 0.00013 -3.14110 -0.00080 0.00060 3.14090 3.14137 -0.00015 -0.00033 3.14134 3.14147 0.00039 -0.00014 -3.14121 -0.00004 3.14155 3.14156 -0.00003 -3.14150 0.00012 0.00007 -3.14150 -3.14158 0.00001 -0.00001 3.14159 -0.00005 3.14154 3.14151 -0.00008 -3.14015 -1.01869 1.02175 0.00147 2.12293 -2.11982 -3.14145 0.00009 0.00007 -3.14157 -0.00004 -3.14157 3.14155 0.00002 0.00002 3.14156 -3.14152 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000038 0.002777 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.847871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 12 13 14 14 15 16 17 17 18 18 18 19 19 20 12 28 13 29 10 11 16 30 7 10 12 11 13 9 11 16 10 17 14 15 15 18 21 19 20 22 23 24 25 20 26 27 1.3699 1.0538 1.3915 0.9923 1.3044 1.3002 1.3695 1.0463 1.4441 1.4676 1.4319 1.475 1.4207 1.4296 1.4738 1.4385 1.4732 1.4111 1.4347 1.4289 1.3984 1.508 1.0989 1.4225 1.4166 1.0933 1.1024 1.1052 1.1052 1.4062 1.0938 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 13 16 7 7 10 6 6 11 9 9 11 8 8 10 3 3 6 4 4 7 1 1 6 2 2 7 12 12 15 13 13 14 5 5 8 9 9 20 14 14 14 23 23 24 16 16 20 17 17 19 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 28 29 30 10 12 12 11 13 13 11 16 16 10 17 17 6 9 9 7 8 8 6 14 14 7 15 15 15 18 18 14 21 21 8 19 19 20 22 22 23 24 25 24 25 25 20 26 26 19 27 27 106.2255 110.4572 106.2156 121.3586 120.9334 117.7081 119.3112 117.5858 123.103 121.9837 118.8337 119.1826 119.2425 120.7951 119.9624 120.219 120.4303 119.3508 122.3395 118.9072 118.7533 121.8809 117.4576 120.6615 120.017 119.5711 120.412 117.6138 119.4467 122.9395 122.7936 118.6844 118.522 121.6025 118.5937 119.8038 119.6148 118.7003 121.6849 111.6533 110.6287 110.627 108.9667 108.9588 105.8177 120.106 118.0953 121.7988 120.8466 119.7735 119.3799 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 28 28 29 29 30 30 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 11 11 16 16 9 9 16 16 9 9 11 11 8 8 17 17 8 8 10 10 1 1 6 6 2 2 7 7 12 12 18 18 12 12 12 15 15 15 5 5 8 8 9 9 22 22 16 16 26 1 1 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 12 12 13 13 16 16 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 14 7 15 8 19 11 13 11 13 3 9 3 9 1 14 1 14 4 8 4 8 2 15 2 15 10 17 10 17 4 7 4 7 5 19 5 19 3 6 3 6 20 22 20 22 15 18 15 18 14 21 14 21 13 21 13 21 23 24 25 23 24 25 20 26 20 26 19 27 19 27 17 27 17 0.0233 180.0311 -180.0019 -0.0007 0.0 180.0005 -0.0122 179.9886 179.9938 -0.0054 -180.0099 0.0393 -0.0158 180.0334 180.0134 0.0054 0.0193 180.0113 180.0172 -0.0197 0.0163 -180.0206 -179.9981 0.0007 0.0027 -179.9984 0.0016 -180.0034 -179.9962 -0.0012 -180.0103 0.0253 -0.0125 180.0231 180.0003 -0.0002 0.0025 180.002 180.0157 -0.0335 0.0207 -180.0286 0.0015 180.002 179.9965 -0.003 -180.0083 -0.0012 -0.0006 -179.9935 -179.997 -0.0007 0.0042 180.0004 -0.0041 179.9996 179.9885 -0.0078 -179.9121 -58.3714 58.5586 0.0954 121.6361 -121.4339 -179.9993 0.0001 0.0012 -179.9994 -0.0004 -180.0002 179.999 -0.0007 -0.0009 179.9988 -180.0003 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:18,20,17,19,15,14,9,16,13,8,7,6,12,10,11,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s9;s4s7s8;s1s6;s2s7;s12;s13s14;s5s8;s9;s14;s16;s17s19;s15;s17;s18;s18;s18;s19;s20;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.518554 0.000000 2.569227 6.015749 0.000000 5.996026 2.562051 5.343484 0.000000 7.513019 5.120424 5.990405 2.561280 0.000000 2.419380 3.688310 2.364458 3.602502 5.161187 0.000000 3.682831 2.429005 3.612872 2.348589 4.351450 1.396519 0.000000 5.146684 4.351790 3.592043 2.348364 2.428766 2.903888 2.546101 0.000000 4.333487 5.161507 2.332650 3.602302 3.687999 2.546082 2.903938 1.396421 0.000000 2.857772 4.923700 1.224510 4.119245 4.923367 1.477185 2.495023 2.494928 1.477171 0.000000 4.914238 2.876373 4.119264 1.224245 2.875906 2.494994 1.477232 1.477110 2.494895 2.895001 0.000000 1.365013 4.155135 2.820701 4.767982 6.536566 1.400009 2.420762 4.303701 3.823887 2.487117 3.777683 0.000000 4.157214 1.363621 4.783256 2.794652 5.226977 2.420832 1.399971 3.823827 4.303712 3.777716 2.487088 2.792861 0.000000 2.365230 3.635737 4.214467 4.998938 7.144320 2.420553 2.793620 5.158736 4.966635 3.769190 4.270811 1.395246 2.416135 0.000000 3.645169 2.352182 5.020666 4.188549 6.584478 2.793769 2.420457 4.966558 5.158789 4.270914 3.769094 2.416283 1.395129 1.393380 0.000000 6.521382 5.227371 4.752588 2.794304 1.363487 4.303733 3.823887 1.400042 2.420762 3.777666 2.486999 5.703643 4.973040 6.524906 6.219536 0.000000 5.206715 6.537017 2.768381 4.767871 4.155093 3.823920 4.303852 2.420864 1.400112 2.487088 3.777715 4.973157 5.703723 6.219696 6.525037 2.792940 0.000000 2.803378 4.838664 5.183305 6.461561 8.638274 3.796802 4.287432 6.621606 6.315024 5.000674 5.764538 2.514120 3.775468 1.493954 2.488021 7.999384 7.487201 0.000000 7.126527 6.584900 4.977129 4.188253 2.352363 5.158753 4.966616 2.420515 2.793653 4.270783 3.769021 6.524920 6.219541 7.517359 7.387072 1.395180 2.416221 8.948112 0.000000 6.564598 7.144740 4.162437 4.998736 3.635927 4.966539 5.158789 2.793703 2.420457 3.768995 4.270773 6.219536 6.524900 7.387091 7.517351 2.416283 1.395067 8.724116 1.393479 0.000000 4.516299 2.572520 6.087917 4.852984 7.355047 3.881388 3.406539 5.934146 6.218881 5.358526 4.641181 3.401009 2.155692 2.152900 1.087620 7.124708 7.594937 2.683950 8.347605 8.551896 0.000000 5.061265 7.295793 2.493121 5.735313 5.240817 4.187591 4.946762 3.414886 2.174313 2.719988 4.666140 5.118497 6.329794 6.460732 6.975634 3.879230 1.086563 7.590631 3.390653 2.139503 8.062148 0.000000 3.885671 4.796298 6.193116 6.769159 9.106491 4.578788 4.796433 7.266608 7.124829 5.895479 6.244007 3.430359 3.981132 2.158391 2.587586 8.605286 8.364843 1.095384 9.651381 9.545272 2.314372 8.548501 0.000000 2.792052 5.504679 5.230068 6.998145 9.077196 4.143396 4.784921 6.985745 6.562967 5.199376 6.237772 2.825396 4.408921 2.137370 3.206860 8.368810 7.653821 1.095064 9.243522 8.928938 3.437793 7.666479 1.765498 0.000000 2.794498 5.502271 5.232966 6.996808 9.076237 4.144262 4.784383 6.985624 6.563886 5.201072 6.236855 2.827092 4.407255 2.137295 3.204948 8.368351 7.655116 1.095052 9.243488 8.929672 3.434843 7.668475 1.765748 1.785105 0.000000 8.213311 7.360052 6.040651 4.857799 2.579634 6.219625 5.936702 3.408584 3.880441 5.357541 4.644589 7.595301 7.128040 8.553358 8.350294 2.159396 3.397383 9.998256 1.086815 2.147950 9.276062 4.278805 10.673260 10.304287 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-0.01685 0.00728 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13218 0.85955 0.94238 0.87623 1.22503 1.00809 1.26640 0.36179 0.20788 0.50492 1.13228 0.85940 0.95351 0.88253 1.15925 1.01897 1.29430 0.32605 0.23371 0.50507 1.13238 0.85931 0.96089 0.86629 1.32440 1.09277 1.00703 0.44089 0.19934 0.37041 1.13239 0.85928 0.96351 0.86644 1.32880 1.09731 0.99427 0.42955 0.19648 0.36522 1.13219 0.85953 0.94428 0.87563 1.22394 1.00649 1.26584 0.37706 0.20399 0.50502 1.17417 0.81370 0.74303 0.44399 0.91581 0.92629 0.83170 -0.02226 -0.20982 0.26265 1.17418 0.81370 0.74357 0.47451 0.91108 0.92308 0.83505 -0.05403 -0.16871 0.23692 1.17417 0.81370 0.74323 0.46094 0.91419 0.93051 0.83122 0.00550 -0.14378 0.25747 1.17428 0.81366 0.75332 0.46044 0.91970 0.93420 0.78754 -0.11633 -0.25698 0.22149 1.17445 0.81355 0.78604 0.33724 0.95552 0.87393 0.70545 0.17499 0.11002 0.16689 1.17444 0.81357 0.78506 0.32149 0.94573 0.87620 0.71819 0.14267 0.08738 0.16507 1.17432 0.81373 0.76900 0.32615 0.96356 0.80403 0.81297 0.16535 0.06085 0.17874 1.17433 0.81377 0.77345 0.29747 0.97296 0.79479 0.80839 -0.03248 -0.01399 0.17717 1.17433 0.81386 0.75911 0.36135 0.92375 0.92793 0.76133 -0.14441 -0.24252 0.20156 1.17428 0.81394 0.74545 0.56799 0.92035 0.93625 0.80214 0.19371 0.28834 0.26853 1.17438 0.81380 0.77645 0.28882 0.96675 0.80982 0.78791 0.01274 0.04212 0.17830 1.17431 0.81397 0.75186 0.55093 0.92026 0.96698 0.75258 0.05017 0.21776 0.21785 1.17413 0.81429 0.72493 0.71835 0.86968 0.94711 0.94224 0.15096 0.21318 0.24096 1.17432 0.81402 0.75397 0.54055 0.94784 0.92760 0.76725 0.16969 0.03323 0.23492 1.17439 0.81407 0.75773 0.51734 0.94618 0.93581 0.73894 0.06196 0.01031 0.23635 0.51798 0.24112 0.51471 0.19499 0.51573 0.26717 0.50907 0.24053 0.50907 0.24062 0.51355 0.21898 0.51907 0.23564 0.46812 0.13868 0.49418 0.14489 0.46843 0.14015 3.0210 -0.2837 0.0095 3.0343 -93.7816 -117.9218 -115.3994 -20.4391 0.0165 0.0314 15.2526 -8.8875 -6.3651 -20.4391 0.0165 0.0314 20.2664 -19.2973 -0.0133 20.3480 -9.7588 0.0200 -0.5251 -1.0283 0.0858 0.0203 -4376.4074 -1919.1383 -122.2301 -327.9770 -0.1222 -178.7948 0.2923 0.0184 -0.0201 -1039.1343 -868.7364 -353.7864 0.0751 0.1561 20.5841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:18,20,17,19,15,14,9,16,13,8,7,6,12,10,11,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s9;s4s7s8;s1s6;s2s7;s12;s13s14;s5s8;s9;s14;s16;s17s19;s15;s17;s18;s18;s18;s19;s20;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598347 0.000000 2.478455 6.115083 0.000000 6.149664 2.673247 5.533933 0.000000 7.549490 5.179847 6.113807 2.506612 0.000000 2.449275 3.732696 2.404683 3.720052 5.177696 0.000000 3.763768 2.435673 3.720240 2.432709 4.351071 1.444059 0.000000 5.152070 4.392664 3.694414 2.390624 2.451379 2.891107 2.537552 0.000000 4.314107 5.231492 2.412188 3.701713 3.734607 2.538466 2.941635 1.429558 0.000000 2.841060 4.972436 1.304443 4.229499 4.955054 1.467606 2.538684 2.504334 1.473228 0.000000 4.968512 2.922547 4.234490 1.300198 2.877224 2.519237 1.475033 1.473777 2.539204 2.930081 0.000000 1.369903 4.229185 2.793457 4.931273 6.589540 1.431890 2.502282 4.322243 3.829569 2.481609 3.839940 0.000000 4.207729 1.391474 4.854939 2.947892 5.294940 2.450266 1.420709 3.862918 4.361216 3.811096 2.546199 2.838175 0.000000 2.397418 3.734395 4.228193 5.211698 7.253535 2.490805 2.905863 5.229341 5.028343 3.810229 4.380460 1.434737 2.482256 0.000000 3.659833 2.437260 5.032177 4.373824 6.672936 2.813132 2.472910 5.007991 5.197687 4.279584 3.845854 2.423614 1.428862 1.398400 0.000000 6.558015 5.305673 4.880281 2.806134 1.369488 4.329557 3.849562 1.438458 2.469055 3.816089 2.511682 5.760654 5.055682 6.639281 6.310497 0.000000 5.178473 6.619203 2.840344 4.860510 4.215156 3.827943 4.352712 2.469893 1.411098 2.497620 3.829188 4.979155 5.772045 6.281429 6.569528 2.846125 0.000000 2.809447 4.990294 5.139260 6.700808 8.759516 3.863056 4.413689 6.690936 6.357332 5.021106 5.887982 2.541634 3.877955 1.508017 2.554013 8.113819 7.518436 0.000000 7.148977 6.685187 5.094108 4.228212 2.400801 5.188324 5.012790 2.475251 2.834990 4.308218 3.815626 6.576911 6.316828 7.630684 7.482667 1.422534 2.454973 9.049764 0.000000 6.558918 7.234598 4.256157 5.060268 3.687577 4.982506 5.205294 2.843020 2.444083 3.793980 4.316562 6.246596 6.606400 7.472333 7.584951 2.451076 1.416588 8.784911 1.406200 0.000000 4.544501 2.654440 6.106483 5.038690 7.456936 3.911924 3.457016 5.986567 6.270202 5.378440 4.723774 3.420767 2.180921 2.151861 1.098862 7.228243 7.652347 2.759458 8.458123 8.633475 0.000000 4.968919 7.342643 2.493460 5.820093 5.308381 4.150395 4.967312 3.449779 2.160584 2.690676 4.697776 5.065603 6.354830 6.458911 6.962527 3.939236 1.093264 7.545524 3.453026 2.197465 8.060847 0.000000 3.900355 4.981315 6.171859 7.042974 9.268846 4.661178 4.940001 7.367516 7.196597 5.936265 6.398397 3.469349 4.106621 2.171724 2.679335 8.756830 8.426117 1.102442 9.791393 9.639801 2.421791 8.529991 0.000000 2.766808 5.667635 5.140796 7.232125 9.182550 4.194644 4.906902 7.035524 6.575689 5.193053 6.350899 2.837183 4.517642 2.160998 3.283953 8.461374 7.647845 1.105190 9.315259 8.953965 3.537566 7.578758 1.796895 0.000000 2.769269 5.666238 5.142892 7.231438 9.182224 4.195447 4.906779 7.035820 6.576632 5.194512 6.350756 2.838437 4.516737 2.160998 3.282844 8.461482 7.649039 1.105219 9.315672 8.954849 3.535761 7.580382 1.796831 1.763192 0.000000 8.242330 7.444105 6.170024 4.857744 2.603935 6.248759 5.970656 3.454586 3.928571 5.401781 4.674794 7.649600 7.215388 8.666296 8.442431 2.164609 3.455828 10.103132 1.093799 2.189694 9.382410 4.373680 10.816512 10.381203 10.381478 0.000000 7.327575 8.329381 4.915195 6.129873 4.563429 5.957162 6.274292 3.937993 3.435582 4.673651 5.411500 7.153852 7.682654 8.434045 8.622681 3.439849 2.178574 9.694577 2.164985 1.094974 9.683073 2.534635 10.589554 9.814218 9.815255 2.519874 0.000000 1.053807 6.005927 1.512164 6.094927 7.160150 2.429201 3.868675 4.711722 3.657322 2.230440 4.831793 1.947790 4.631487 3.260493 4.371363 6.046498 4.323202 3.853295 6.461669 5.731451 5.350804 3.995295 4.936016 3.778758 3.780907 7.551933 6.424848 0.000000 5.990934 0.992331 6.826251 3.632182 6.133284 4.421569 3.265409 5.371121 6.148348 5.759911 3.905835 4.651596 1.971324 3.859556 2.463413 6.297139 7.548465 4.892512 7.677446 8.209648 2.244000 8.226616 4.665651 5.611368 5.609590 8.432158 9.303689 6.535455 0.000000 7.193253 4.200501 6.083265 1.551187 1.046283 4.754215 3.707454 2.425493 3.846322 4.831743 2.268751 6.106131 4.462137 6.596604 5.875219 1.941771 4.637321 8.102361 3.250596 4.392807 6.582871 5.707956 8.522184 8.579569 8.579028 3.615064 5.363534 6.944059 5.133645 0.000000 0.6024776 0.2721130 0.1876681 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8770 LenP2D= 29058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -952.222775358614 -952.331451163622 -0.108675805008 -952.446324926717 -0.114873763095 -951.801420887405 0.644904039312 -952.501130205865 -0.699709318460 -952.555678160267 -0.054547954402 -952.556832568515 -0.001154408248 -952.556973318466 -0.000140749951 -952.556997744787 -0.000024426321 -952.557000510623 -0.000002765836 -952.556961901765 0.000038608859 -952.556961724445 0.000000177320 -952.556962118538 -0.000000394093 -952.556962178526 -0.000000059988 -952.556962197375 -0.000000018849 -952.556962198025 -0.000000000650 -952.556962198144 -0.000000000120 -952.556962198169 -0.000000000025 -952.556962198151 0.000000000018 -952.556962198 19 9.497641067169e+02 -5.243514703414e+03 1.833134750255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064795. IVT= 167770 IEndB= 167770 NGot= 2818572288 MDV= 2522904314 LenX= 2522904314 LenY= 2522855473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18855689e+00 -1.11598236e-01 3.74803350e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.041417767 -0.006411869 -0.000052157 -0.023952274 -0.016774463 0.000003563 0.022348259 0.087906338 0.000074524 -0.023594611 -0.085102459 0.000009878 -0.036714521 0.006692213 0.000055325 -0.011414523 0.013399895 -0.000025370 -0.021371605 -0.019785118 0.000094684 0.020760114 -0.009726194 0.000081609 0.002223648 0.011170789 -0.000017064 -0.016336566 -0.072017003 0.000037605 0.016642549 0.069318680 -0.000191806 -0.007066780 0.014182569 0.000164707 0.006971743 -0.002164144 -0.000018798 0.028670457 -0.014609700 -0.000052069 0.002903071 0.015861376 -0.000034762 -0.010506392 -0.012334414 -0.000062451 0.002719374 0.014295620 -0.000003236 0.004577391 0.001249417 -0.000058063 -0.017943592 0.006702627 0.000015848 -0.005419920 0.000776889 0.000005706 0.005782949 -0.002978245 0.000001139 0.006548052 0.003528947 -0.000008664 0.001726468 -0.005096795 0.000015531 0.002256586 0.007574941 -0.002062300 0.002281536 0.007558653 0.002120701 -0.002907976 -0.005750769 0.000001684 -0.004577890 0.003254256 0.000003198 -0.033053004 0.018263753 -0.000094279 0.014267949 -0.010256367 0.000004865 0.032761742 -0.018729423 -0.000009549 0.087906338 0.020646503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.587061692066 -952.587069995953 -0.000008303887 -952.587068394523 0.000001601430 -952.587070164111 -0.000001769588 -952.587070206999 -0.000000042888 -952.587070213033 -0.000000006034 -952.587070214547 -0.000000001515 -952.587070214631 -0.000000000083 -952.587070214657 -0.000000000027 -952.587070214632 0.000000000026 -952.587070215 10 9.482268428296e+02 -5.200265367711e+03 1.812411789101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064795. IVT= 167770 IEndB= 167770 NGot= 2818572288 MDV= 2522904314 LenX= 2522904314 LenY= 2522855473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819204 -18.792086 -18.782590 -18.779884 -18.769345 -10.010239 -10.006260 -10.003984 -9.995500 -9.989625 -9.952732 -9.948332 -9.946944 -9.944330 -9.942159 -9.938025 -9.932614 -9.926311 -9.924357 -9.910399 -1.002894 -0.992984 -0.982807 -0.955696 -0.947498 -0.817270 -0.800158 -0.755698 -0.719954 -0.704273 -0.695627 -0.662862 -0.629732 -0.614277 -0.591086 -0.572105 -0.546486 -0.526400 -0.509410 -0.497712 -0.478339 -0.468680 -0.455933 -0.437180 -0.421777 -0.419466 -0.418310 -0.396576 -0.396491 -0.394290 -0.383983 -0.378206 -0.375676 -0.373057 -0.357502 -0.351087 -0.343000 -0.341705 -0.341333 -0.328072 -0.320377 -0.307498 -0.302866 -0.283085 -0.258543 -0.251363 -0.237923 -0.218578 -0.216787 -0.205199 -0.146143 -0.091880 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1.119153 1.147013 1.162996 1.166723 1.188081 1.198853 1.213107 1.243414 1.277752 1.307852 1.319430 1.340019 1.449350 1.625882 1.693013 1.733301 1.766951 1.787760 22.209195 22.428356 22.497448 22.539896 22.548516 22.583515 22.593690 22.625090 22.629890 22.682041 22.697562 22.710205 22.721116 22.772267 22.782465 41.489775 41.523312 41.540676 41.545590 41.559691 29.116193 29.115603 29.115710 29.117086 29.116855 15.954119 15.954699 15.955410 15.954173 15.955283 15.954402 15.952304 15.951714 15.953173 15.951794 15.951368 15.955552 15.954155 15.953791 15.955546 2.561739 2.428804 2.446271 2.685459 2.694175 1.626902 1.590032 1.598426 1.660116 1.876637 1.789730 1.557051 1.720796 1.630507 1.556074 1.782123 1.737786 1.656968 1.744373 1.480126 1.637955 1.612281 1.720967 1.575342 1.070574 1.569976 1.488388 1.077403 1.878339 1.737792 2.228385 1.482925 1.562218 1.253710 1.368168 1.524449 1.677735 1.596623 1.597572 2.180276 2.199622 2.271016 1.582893 1.908193 1.581414 1.232951 2.509830 2.555142 1.854430 1.863828 1.896690 1.871254 1.476791 1.804414 1.755631 2.009983 1.510945 1.782109 1.568025 1.965328 1.567145 1.648103 1.661138 1.625164 1.471870 1.488323 2.193548 1.877481 1.673746 0.930332 1.901632 2.155907 2.171013 1.196304 1.395133 1.554295 2.014294 1.501478 1.375721 1.877950 1.593327 1.324616 1.210873 2.021574 1.295141 1.658568 1.314146 1.893603 2.230223 2.010940 1.313478 1.812318 2.117592 1.400435 2.138725 2.359030 1.979088 2.194007 1.428452 1.854146 2.087688 1.498159 2.217256 1.482835 2.056249 2.003126 1.991413 1.897139 1.846787 2.166791 2.144675 1.442096 2.721640 2.891399 1.600391 2.527773 1.562437 2.215368 2.272905 2.303379 2.257056 2.006201 3.030181 1.644897 2.214358 1.889128 2.825052 3.319309 2.232440 2.979856 2.558493 2.819144 2.554054 2.588875 2.580231 2.433796 2.668302 2.644664 2.593315 2.292385 2.415035 2.435546 2.448596 2.846209 2.397678 2.778915 2.730258 2.803810 2.500833 2.723219 2.795228 2.884951 2.680960 2.548087 2.734524 2.876835 2.824543 2.802073 2.519232 2.889101 2.958760 2.928167 2.928703 2.670237 2.958367 2.861214 3.108223 3.131935 2.924954 3.206408 2.820434 2.896759 3.061455 3.001506 2.933238 5.255557 5.135151 5.238430 5.150766 5.132829 57.415401 57.409335 57.413080 57.412463 57.407809 57.408938 57.408757 57.402257 57.393221 57.403567 57.400395 57.394859 57.391375 57.386489 57.377842 105.846123 105.844384 105.845619 105.846333 105.838515 9.482268428296D+02 PT3824.600S 2017-04-17T04:17:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.384435 -0.365072 -0.253717 -0.233255 -0.393970 0.120748 0.110644 0.012851 0.308667 -0.098075 -0.029817 -0.068696 0.234141 0.463719 -0.710976 0.148919 -0.416669 -0.795844 -0.363389 -0.193087 0.240897 0.290292 0.217109 0.250399 0.250316 0.267465 0.245284 0.393201 0.360930 0.391422 0.00000 -10.01024 -10.00626 -10.00398 -9.99550 -9.98962 -9.95273 -9.94833 -9.94694 -9.94433 -9.94216 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81920 -18.79209 -18.78259 -18.77988 -18.76935 -10.01024 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85941 0.94824 0.89982 1.22241 1.00368 1.22557 0.37584 0.21893 0.49316 1.13235 0.85934 0.95668 0.89757 1.14970 1.00134 1.29222 0.33207 0.23986 0.50610 1.13247 0.85926 0.95946 0.90361 1.28745 1.05336 1.04321 0.44078 0.24123 0.40901 1.13249 0.85921 0.96411 0.90032 1.29139 1.06202 1.02264 0.42653 0.23945 0.39763 1.13231 0.85941 0.94904 0.89753 1.21746 1.00122 1.23393 0.38657 0.21610 0.49575 1.17422 0.81379 0.73820 0.48899 0.90247 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17.8690 -10.6972 -7.1718 -22.8758 0.0015 0.0029 32.2186 -18.7313 -0.0592 26.4097 -3.7279 0.0093 -0.0892 0.3497 -0.0100 0.0000 -4390.5430 -2019.5668 -124.5803 -338.8407 -0.1452 -233.1902 -0.1587 -0.0909 -0.1827 -1065.6470 -889.6628 -370.6712 -0.0148 -0.0816 18.3654 0 -952.5870702 4.89E-9 5.207E-5 13.285176,-7.9531194,-5.3320565,-17.0075978,0.001119,0.0021329 C01 [X(C15H10O5)] 1.3653938 -0.1051147 0.0007745 @ 0.000114805 -0.000083644 0.000022540 -0.000052137 -0.000011897 -0.000000666 0.000020736 0.000121778 -0.000006684 -0.000004265 0.000012688 -0.000026152 0.000137075 -0.000100979 -0.000001235 -0.000000367 0.000063916 -0.000034880 -0.000028613 -0.000076277 -0.000020689 0.000042651 -0.000017913 -0.000020711 -0.000043066 -0.000021134 -0.000047099 0.000002262 -0.000166799 0.000102861 0.000008613 0.000002325 0.000068126 -0.000056605 -0.000010800 0.000010604 0.000083772 0.000106665 -0.000002266 0.000053289 0.000006756 0.000000954 -0.000084223 -0.000026066 -0.000001031 0.000053373 0.000113123 0.000002093 -0.000115891 -0.000005650 0.000000459 0.000026962 -0.000063444 0.000002136 0.000026490 0.000014498 0.000000041 0.000054178 0.000019214 0.000001869 -0.000029930 -0.000007543 -0.000000381 0.000027669 -0.000009977 0.000000330 -0.000035322 0.000027865 0.000000072 -0.000009022 -0.000001345 0.000011689 -0.000012672 0.000000926 -0.000016082 0.000024192 -0.000011725 -0.000000403 0.000017978 -0.000001463 -0.000000029 -0.000092428 -0.000002912 -0.000048011 -0.000016025 0.000019008 0.000000564 -0.000113479 0.000110805 0.000001978 260.15749999999986 AuxInfo=1/0/N:18,20,17,19,15,14,9,16,13,8,7,6,12,10,11,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s9;s4s7s8;s1s6;s2s7;s12;s13s14;s5s8;s9;s14;s16;s17s19;s15;s17;s18;s18;s18;s19;s20;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000010151 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:18,20,17,19,15,14,9,16,13,8,7,6,12,10,11,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s9;s4s7s8;s1s6;s2s7;s12;s13s14;s5s8;s9;s14;s16;s17s19;s15;s17;s18;s18;s18;s19;s20;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1052.inp" -scrdir="/scratch/" chk=000010151-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000010151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000058 0.003082 0.001014 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.221079e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.0396644496 220 520 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:18,20,17,19,15,14,9,16,13,8,7,6,12,10,11,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s9;s4s7s8;s1s6;s2s7;s12;s13s14;s5s8;s9;s14;s16;s17s19;s15;s17;s18;s18;s18;s19;s20;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598347 0.000000 2.478455 6.115084 0.000000 6.149663 2.673247 5.533934 0.000000 7.549490 5.179847 6.113808 2.506612 0.000000 2.449275 3.732696 2.404684 3.720051 5.177696 0.000000 3.763767 2.435674 3.720241 2.432709 4.351071 1.444058 0.000000 5.152070 4.392664 3.694414 2.390624 2.451379 2.891106 2.537553 0.000000 4.314107 5.231492 2.412189 3.701712 3.734606 2.538466 2.941635 1.429558 0.000000 2.841060 4.972436 1.304443 4.229499 4.955054 1.467606 2.538684 2.504334 1.473227 0.000000 4.968511 2.922547 4.234490 1.300198 2.877225 2.519236 1.475033 1.473777 2.539203 2.930080 0.000000 1.369902 4.229185 2.793457 4.931273 6.589541 1.431890 2.502281 4.322243 3.829569 2.481610 3.839939 0.000000 4.207728 1.391475 4.854939 2.947892 5.294940 2.450265 1.420708 3.862917 4.361215 3.811096 2.546199 2.838174 0.000000 2.397418 3.734395 4.228194 5.211698 7.253535 2.490805 2.905863 5.229341 5.028343 3.810230 4.380460 1.434737 2.482256 0.000000 3.659833 2.437260 5.032178 4.373824 6.672936 2.813132 2.472910 5.007991 5.197687 4.279584 3.845854 2.423615 1.428862 1.398401 0.000000 6.558014 5.305672 4.880281 2.806134 1.369488 4.329557 3.849562 1.438458 2.469055 3.816088 2.511682 5.760654 5.055681 6.639281 6.310497 0.000000 5.178473 6.619203 2.840344 4.860510 4.215156 3.827944 4.352712 2.469893 1.411099 2.497619 3.829188 4.979155 5.772045 6.281429 6.569528 2.846125 0.000000 2.809448 4.990294 5.139260 6.700808 8.759516 3.863056 4.413688 6.690936 6.357332 5.021106 5.887982 2.541635 3.877955 1.508017 2.554014 8.113819 7.518436 0.000000 7.148977 6.685186 5.094108 4.228212 2.400802 5.188324 5.012790 2.475251 2.834990 4.308217 3.815627 6.576910 6.316828 7.630684 7.482667 1.422535 2.454972 9.049764 0.000000 6.558918 7.234598 4.256157 5.060268 3.687577 4.982506 5.205295 2.843021 2.444084 3.793980 4.316563 6.246596 6.606399 7.472333 7.584951 2.451077 1.416588 8.784912 1.406200 0.000000 4.544500 2.654440 6.106483 5.038690 7.456936 3.911924 3.457015 5.986567 6.270201 5.378440 4.723774 3.420767 2.180921 2.151861 1.098861 7.228242 7.652347 2.759458 8.458123 8.633475 0.000000 4.968919 7.342643 2.493460 5.820092 5.308381 4.150395 4.967312 3.449779 2.160585 2.690676 4.697776 5.065603 6.354829 6.458911 6.962527 3.939236 1.093264 7.545525 3.453025 2.197465 8.060847 0.000000 3.900354 4.981315 6.171859 7.042974 9.268846 4.661177 4.940000 7.367516 7.196596 5.936265 6.398396 3.469348 4.106620 2.171723 2.679334 8.756830 8.426117 1.102442 9.791393 9.639801 2.421790 8.529991 0.000000 2.766808 5.667636 5.140796 7.232125 9.182550 4.194644 4.906902 7.035524 6.575689 5.193054 6.350899 2.837183 4.517642 2.160998 3.283953 8.461374 7.647845 1.105190 9.315258 8.953965 3.537566 7.578757 1.796896 0.000000 2.769268 5.666238 5.142892 7.231437 9.182224 4.195446 4.906778 7.035819 6.576631 5.194512 6.350755 2.838436 4.516737 2.160998 3.282844 8.461482 7.649039 1.105218 9.315671 8.954849 3.535761 7.580381 1.796831 1.763192 0.000000 8.242330 7.444105 6.170024 4.857744 2.603935 6.248759 5.970656 3.454586 3.928571 5.401781 4.674794 7.649600 7.215388 8.666296 8.442431 2.164609 3.455828 10.103133 1.093799 2.189694 9.382410 4.373681 10.816512 10.381203 10.381477 0.000000 7.327574 8.329381 4.915195 6.129873 4.563429 5.957162 6.274292 3.937993 3.435582 4.673650 5.411500 7.153851 7.682654 8.434044 8.622681 3.439850 2.178573 9.694577 2.164985 1.094973 9.683072 2.534635 10.589553 9.814218 9.815254 2.519874 0.000000 1.053807 6.005927 1.512165 6.094927 7.160150 2.429202 3.868674 4.711722 3.657322 2.230441 4.831793 1.947789 4.631486 3.260493 4.371363 6.046498 4.323203 3.853295 6.461668 5.731452 5.350804 3.995295 4.936015 3.778758 3.780906 7.551933 6.424848 0.000000 5.990934 0.992331 6.826252 3.632182 6.133284 4.421569 3.265409 5.371121 6.148348 5.759912 3.905835 4.651596 1.971325 3.859556 2.463414 6.297139 7.548466 4.892513 7.677446 8.209648 2.244000 8.226616 4.665652 5.611368 5.609590 8.432157 9.303689 6.535455 0.000000 7.193253 4.200501 6.083265 1.551187 1.046283 4.754215 3.707455 2.425493 3.846322 4.831743 2.268752 6.106132 4.462137 6.596605 5.875220 1.941770 4.637321 8.102362 3.250596 4.392807 6.582871 5.707956 8.522184 8.579570 8.579029 3.615063 5.363534 6.944059 5.133645 0.000000 C15H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:18,20,17,19,15,14,9,16,13,8,7,6,12,10,11,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:30OOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s6;;s8;s3s6s9;s4s7s8;s1s6;s2s7;s12;s13s14;s5s8;s9;s14;s16;s17s19;s15;s17;s18;s18;s18;s19;s20;s1;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6024776 0.2721130 0.1876681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8770 LenP2D= 29058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -952.269901900057 -952.362517497675 -0.092615597618 -952.451610800032 -0.089093302357 -951.876264443504 0.575346356528 -952.540730689050 -0.664466245546 -952.580411893085 -0.039681204035 -952.585360130368 -0.004948237283 -952.587059120564 -0.001698990196 -952.587127897527 -0.000068776963 -952.587141158136 -0.000013260610 -952.587142592398 -0.000001434261 -952.587106045456 0.000036546942 -952.587105960474 0.000000084981 -952.587106101861 -0.000000141386 -952.587106240561 -0.000000138700 -952.587106285055 -0.000000044494 -952.587106287319 -0.000000002264 -952.587106287450 -0.000000000131 -952.587106287513 -0.000000000064 -952.587106287488 0.000000000025 -952.587106287 20 9.482266362788e+02 -5.200264909161e+03 1.812411502145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064275. IVT= 167250 IEndB= 167250 NGot= 4160749568 MDV= 3865082114 LenX= 3865082114 LenY= 3865033273 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906106. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 2.44D+03 4.49D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 3.54D+02 2.86D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.35D+00 1.23D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 9.48D-04 3.10D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 2.28D-07 5.30D-05. 23 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 3.79D-11 4.71D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 9.32D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 465 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.258 -13.907 218.650 -0.001 -0.001 72.525 852.253 -5.964 585.861 -0.003 0.003 111.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1653.800S 2017-04-17T04:21:14.000+02:00 -18.81920 -18.79209 -18.78259 -18.77988 -18.76934 -10.01024 -10.00626 -10.00399 -9.99550 -9.98963 -9.95274 -9.94834 -9.94695 -9.94434 -9.94217 -9.93803 -9.93262 -9.92632 -9.92436 -9.91040 -1.00289 -0.99299 -0.98281 -0.95570 -0.94750 -0.81728 -0.80016 -0.75570 -0.71996 -0.70427 -0.69563 -0.66286 -0.62973 -0.61428 -0.59109 -0.57211 -0.54649 -0.52640 -0.50941 -0.49772 -0.47834 -0.46868 -0.45594 -0.43718 -0.42178 -0.41947 -0.41831 -0.39658 -0.39649 -0.39429 -0.38398 -0.37821 -0.37568 -0.37306 -0.35750 -0.35109 -0.34300 -0.34171 -0.34134 -0.32807 -0.32038 -0.30750 -0.30287 -0.28309 -0.25855 -0.25136 -0.23792 -0.21858 -0.21679 -0.20520 -0.14614 -0.09188 -0.06709 -0.04086 -0.00230 0.00284 0.01022 0.06896 0.07512 0.07994 0.08659 0.10543 0.11006 0.12883 0.13241 0.13699 0.13762 0.15207 0.15315 0.16130 0.17336 0.18237 0.18537 0.19325 0.19918 0.20640 0.21515 0.21802 0.22450 0.23165 0.23365 0.24096 0.24455 0.25993 0.26728 0.27380 0.28031 0.28727 0.28860 0.29676 0.30107 0.31465 0.32772 0.32918 0.33300 0.33924 0.34516 0.35844 0.35935 0.36557 0.36605 0.36866 0.37475 0.37634 0.38325 0.38515 0.40417 0.40482 0.40487 0.40864 0.43896 0.45087 0.46231 0.46493 0.46533 0.48604 0.49298 0.49866 0.50412 0.51617 0.52339 0.53443 0.55836 0.56329 0.56653 0.57365 0.58876 0.61533 0.63035 0.65442 0.66408 0.67681 0.68125 0.70412 0.72031 0.72992 0.74295 0.74300 0.76234 0.80305 0.81350 0.81517 0.82953 0.84920 0.85405 0.87072 0.87428 0.89662 0.93250 0.93723 0.96212 0.98002 0.99025 1.00516 1.01994 1.02246 1.04206 1.04546 1.05464 1.07077 1.10255 1.11250 1.11916 1.14701 1.16301 1.16672 1.18809 1.19884 1.21310 1.24342 1.27775 1.30785 1.31943 1.34002 1.44935 1.62588 1.69301 1.73331 1.76695 1.78776 22.20919 22.42835 22.49744 22.53989 22.54851 22.58351 22.59369 22.62509 22.62989 22.68204 22.69756 22.71020 22.72111 22.77226 22.78246 41.48978 41.52332 41.54068 41.54559 41.55969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.379359 -0.367214 -0.329846 -0.295818 -0.389309 0.080232 0.232901 0.000055 0.362490 -0.095721 -0.006569 -0.062173 0.156419 0.435952 -0.634910 0.140381 -0.420115 -0.779941 -0.351208 -0.190682 0.231713 0.293680 0.214040 0.253725 0.253652 0.263611 0.240923 0.392849 0.363235 0.387007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C 0.013490 -0.003979 -0.329846 -0.295818 -0.002302 0.080232 0.232901 0.000055 0.362490 -0.095721 -0.006569 -0.062173 0.156419 0.435952 -0.403197 0.140381 -0.126435 -0.058524 -0.087597 0.050241 0.00000 -1.36193237e+00 1.43013784e-01 7.19908336e-04 3.48258283e+02 -1.39065402e+01 2.18650008e+02 -1.27505685e-03 -1.21096025e-03 7.25245668e+01 0.0009 0.0009 0.0011 6.1370 8.4804 11.8250 52.7720 59.6445 117.1951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7703 59.6390 117.1872 118.4886 148.0952 169.0116 179.9265 205.7630 233.0585 263.0454 282.9970 301.0471 310.4210 382.2645 384.0502 401.0879 403.4218 436.2680 440.6443 446.8280 450.7003 475.6885 494.3620 512.9580 547.7770 555.1033 582.3651 614.8661 657.9461 678.7684 718.3953 727.3090 754.7460 782.3341 800.8398 844.8581 859.8939 873.3910 899.1928 928.5063 955.3597 977.9002 996.8445 1005.6491 1013.4044 1045.4808 1052.1477 1080.0644 1099.9411 1170.0931 1185.3182 1198.3620 1239.3523 1272.5057 1280.1964 1296.6272 1313.2149 1327.9674 1365.8922 1391.9026 1402.9656 1416.6426 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